2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C22H21N7O2 — CID 118717945

About 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 118717945) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 118717945
• Molecular Formula: C22H21N7O2
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.18
• IUPAC Name: 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H21N7O2/c1-15-13-27(14-23-15)18-9-8-16(12-19(18)31-2)24-21-25-22-28(26-21)11-10-20(30)29(22)17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3,(H,24,26)
• InChIKey: WCIBDBXRAYHIOG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The IUPAC name of 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 118717945) is 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

What is the SMILES notation for 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The canonical SMILES for 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1cc(Nc2nc3n(n2)CCC(=O)N3c2ccccc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The InChIKey is WCIBDBXRAYHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-15-13-27(14-23-15)18-9-8-16(12-19(18)31-2)24-21-25-22-28(26-21)11-10-20(30)29(22)17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3,(H,24,26).

What are the key properties of 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 415.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 118717945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).